Prediction of functional sites based on the fuzzy oil drop model
Prediction of functional sites based on the fuzzy oil drop model
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DOI：
10.1371/journal.pcbi.0030094
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发表时间：
2007-05-01
影响因子：
4.3
通讯作者：
Roterman, Irena
中科院分区：
文献类型：
--
作者：
Brylinski, Michal;Prymula, Katarzyna;Roterman, Irena
对许多生物过程的描述需要了解蛋白质的三维结构，特别是负责生物功能的活性位点。许多蛋白质，其基因已被确定为人类基因组测序的结果，并通过实验合成，等待鉴定其生物活性。目前使用的方法并不总是产生令人满意的结果，需要开发新的算法来识别蛋白质中活性位点的定位。本文描述了一个计算模型，可用于识别能够与其他分子（配体，底物，抑制剂等）相互作用的潜在区域。活性位点识别模型是基于对蛋白质分子中疏水性分布的分析。通过对已知生物活性蛋白和未知功能蛋白的分析表明，蛋白质中疏水性分布明显不规则的区域似乎与功能有关。
A description of many biological processes requires knowledge of the 3-D structure of proteins and, in particular, the defined active site responsible for biological function. Many proteins, the genes of which have been identified as the result of human genome sequencing, and which were synthesized experimentally, await identification of their biological activity. Currently used methods do not always yield satisfactory results, and new algorithms need to be developed to recognize the localization of active sites in proteins. This paper describes a computational model that can be used to identify potential areas that are able to interact with other molecules (ligands, substrates, inhibitors, etc.). The model for active site recognition is based on the analysis of hydrophobicity distribution in protein molecules. It is shown, based on the analyses of proteins with known biological activity and of proteins of unknown function, that the region of significantly irregular hydrophobicity distribution in proteins appears to be function related.